Résumé: 1% PM3/UHF study of the methylic reactivity of a series of about lifty alkenes was carried out. Several MP2/6-3 1 G** ah inifin calculations were made for comparison. The semi-empirical method of calculation is proven to &ive good estimates of the reactivity under consideration. The computations brought to light the reactivity enhancement of alkenes when siibstituted on the same carbon of the double bond, whereas a lessening is observed when both carbons are suhstituted. An interpretation in terms of deformation (DEF) and interaction (INT) energies is made. Contranly to phenyl, the vinyl group improves notably the reactivity of methylated and chlonnated mono or disubstituted alkenes. The prediction is made for the reactivity of more than tifteen compounds which were not studied experimentally.

Langue: Anglais
Thème Chimie

Mots clés:
Methyl addition
Substituted alkenes
PM3/UHF
MP2/6-31G**